18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid

C50H93N5O18 — CID 176943988

About 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid

18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid (PubChem CID 176943988) has the molecular formula C50H93N5O18 and a molecular weight of 1052.31 g/mol. Its IUPAC name is 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid.

Molecular Properties

• Compound Name: 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid
• PubChem CID: 176943988
• Molecular Formula: C50H93N5O18
• Molecular Weight: 1052.31 g/mol
• Exact Mass: 1051.65
• IUPAC Name: 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid
• SMILES: CC.CNCCOCCOCC(=O)NC(CCC=O)C(=O)O.CN[C@@H](CCC(C)=O)C(=O)O.O=CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O
• InChI: InChI=1S/C29H52N2O9.C12H22N2O6.C7H13NO3.C2H6/c32-20-22-40-24-23-39-21-19-30-26(33)18-17-25(29(37)38)31-27(34)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-28(35)36;1-13-4-6-19-7-8-20-9-11(16)14-10(12(17)18)3-2-5-15;1-5(9)3-4-6(8-2)7(10)11;1-2/h20,25H,1-19,21-24H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38);5,10,13H,2-4,6-9H2,1H3,(H,14,16)(H,17,18);6,8H,3-4H2,1-2H3,(H,10,11);1-2H3/t;;6-;/m..0./s1
• InChIKey: NDSCTGIQFPVLHN-FWCFMKQDSA-N
• XLogP: 3.85
• TPSA: 348.69 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1052.31
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid?

The IUPAC name of 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid (CID 176943988) is 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid.

What is the SMILES notation for 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid?

The canonical SMILES for 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid is CC.CNCCOCCOCC(=O)NC(CCC=O)C(=O)O.CN[C@@H](CCC(C)=O)C(=O)O.O=CCOCCOCCNC(=O)CCC(NC(=O)CCCCCCCCCCCCCCCCC(=O)O)C(=O)O.

What is the InChIKey of 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid?

The InChIKey is NDSCTGIQFPVLHN-FWCFMKQDSA-N. The full InChI is InChI=1S/C29H52N2O9.C12H22N2O6.C7H13NO3.C2H6/c32-20-22-40-24-23-39-21-19-30-26(33)18-17-25(29(37)38)31-27(34)15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-28(35)36;1-13-4-6-19-7-8-20-9-11(16)14-10(12(17)18)3-2-5-15;1-5(9)3-4-6(8-2)7(10)11;1-2/h20,25H,1-19,21-24H2,(H,30,33)(H,31,34)(H,35,36)(H,37,38);5,10,13H,2-4,6-9H2,1H3,(H,14,16)(H,17,18);6,8H,3-4H2,1-2H3,(H,10,11);1-2H3/t;;6-;/m..0./s1.

What are the key properties of 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid?

18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid has a molecular weight of 1052.31 g/mol, XLogP of 3.85, 48 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[[1-carboxy-4-oxo-4-[2-[2-(2-oxoethoxy)ethoxy]ethylamino]butyl]amino]-18-oxooctadecanoic acid;ethane;2-[[2-[2-[2-(methylamino)ethoxy]ethoxy]acetyl]amino]-5-oxopentanoic acid;(2S)-2-(methylamino)-5-oxohexanoic acid is sourced from PubChem (CID 176943988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).